material

NbCrO4

ID:

mp-765437

DOI:

10.17188/1296042


Material Details

Final Magnetic Moment
6.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-2.754 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.006 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
5.06 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Cr2O3 + Nb2O5
Band Gap
1.978 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
I41md [109]
Hall
I 4bw 2
Point Group
4mm
Crystal System
tetragonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
PbS (mp-21276) <1 0 0> <0 0 1> 0.008 179.6
Te2W (mp-22693) <1 0 0> <1 1 1> 0.008 293.2
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.025 224.5
GaN (mp-804) <0 0 1> <1 0 0> 0.046 204.8
MgO (mp-1265) <1 0 0> <0 0 1> 0.056 89.8
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.061 243.1
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.067 204.8
Cu (mp-30) <1 0 0> <0 0 1> 0.073 224.5
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.081 269.4
WS2 (mp-224) <0 0 1> <1 0 0> 0.099 204.8
GaN (mp-804) <1 0 1> <1 0 0> 0.100 286.7
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.100 204.8
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.114 173.8
InP (mp-20351) <1 0 0> <0 0 1> 0.115 179.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.118 327.6
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.124 60.8
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.124 224.5
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.133 243.1
Ni (mp-23) <1 0 0> <0 0 1> 0.137 224.5
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.148 314.3
Al (mp-134) <1 0 0> <1 0 1> 0.169 243.1
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.172 204.8
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.173 286.7
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.189 57.9
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.194 231.7
Mg (mp-153) <0 0 1> <1 0 0> 0.196 204.8
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.202 163.8
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.214 204.8
TePb (mp-19717) <1 1 1> <0 0 1> 0.214 224.5
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.215 303.9
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.217 243.1
ZrO2 (mp-2858) <1 1 1> <1 0 1> 0.231 303.9
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.236 41.0
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.245 269.4
SiC (mp-11714) <0 0 1> <1 0 1> 0.247 182.3
SiC (mp-7631) <0 0 1> <1 0 1> 0.249 182.3
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.255 224.5
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.256 314.3
ZnO (mp-2133) <1 1 1> <1 1 0> 0.259 289.6
GaSe (mp-1943) <0 0 1> <1 0 0> 0.259 204.8
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.265 44.9
LiAlO2 (mp-3427) <1 0 0> <1 1 1> 0.276 293.2
SiC (mp-7631) <1 0 1> <1 1 0> 0.303 289.6
InSb (mp-20012) <1 0 0> <0 0 1> 0.310 44.9
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.313 224.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.322 286.7
ZrO2 (mp-2858) <0 1 0> <1 1 1> 0.331 219.9
Ag (mp-124) <1 0 0> <1 1 0> 0.344 173.8
CdTe (mp-406) <1 0 0> <0 0 1> 0.349 44.9
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.351 115.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
386 135 135 0 0 0
135 406 19 0 0 0
135 19 406 0 0 0
0 0 0 40 0 0
0 0 0 0 90 0
0 0 0 0 0 90
Compliance Tensor Sij (10-12Pa-1)
3.3 -1.1 -1.1 0 0 0
-1.1 2.8 0.2 0 0 0
-1.1 0.2 2.8 0 0 0
0 0 0 24.8 0 0
0 0 0 0 11.1 0
0 0 0 0 0 11.1
Shear Modulus GV
105 GPa
Bulk Modulus KV
197 GPa
Shear Modulus GR
82 GPa
Bulk Modulus KR
194 GPa
Shear Modulus GVRH
93 GPa
Bulk Modulus KVRH
196 GPa
Elastic Anisotropy
1.44
Poisson's Ratio
0.29

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.76341 -0.10186 -0.10186 0.00000 -0.00000 -0.00000
-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.10186
-0.00000 0.00000 0.00000 -0.00000 -0.10186 0.00000
Piezoelectric Modulus ‖eijmax
0.77688 C/m2
Crystallographic Direction vmax
-1.00000
-0.00000
-0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
6.88 0.00 0.00
0.00 6.40 0.00
0.00 0.00 6.40
Dielectric Tensor εij (total)
24.34 0.00 0.00
0.00 100.81 0.00
0.00 0.00 100.81
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.18
Polycrystalline dielectric constant εpoly
(total)
2.18
Refractive Index n
1.48
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ta2CrNO5 (mp-849504) 0.1929 0.062 4
Ta2CrNO5 (mp-782717) 0.1893 0.065 4
LiV3(OF3)2 (mp-868491) 0.2016 0.046 4
LiV2OF5 (mp-765780) 0.2393 0.031 4
LiFe3(OF3)2 (mp-779990) 0.2418 0.016 4
FeO2 (mvc-12894) 0.1932 0.118 2
TiO2 (mvc-6590) 0.1875 0.037 2
SiO2 (mp-6947) 0.1768 0.196 2
FeO2 (mp-850222) 0.1647 0.118 2
MoO2 (mp-715550) 0.1918 0.013 2
TaVO4 (mp-772246) 0.1034 0.000 3
TaCrO4 (mp-766842) 0.0612 0.000 3
TaFeO4 (mp-761390) 0.0667 0.029 3
TaRhO4 (mp-760402) 0.1241 0.014 3
TaAlO4 (mp-760396) 0.1398 0.056 3
SrLaMnRuO6 (mp-39239) 0.7015 0.000 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Cr: 3.7 eV
Pseudopotentials
VASP PAW: Nb_pv Cr_pv O
Final Energy/Atom
-8.5324 eV
Corrected Energy
-112.0334 eV
-112.0334 eV = -102.3891 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction) - 4.0260 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)